2-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-4-piperazin-1-ylanilino)-6H-pyrido[2,3-d]pyridazin-5-one

C25H24Cl2N6O2 — CID 59053891

IUPAC2-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-4-piperazin-1-ylanilino)-6H-pyrido[2,3-d]pyridazin-5-one
SMILESCOc1cc(N2CCNCC2)ccc1Nc1cc(Cc2c(Cl)cccc2Cl)nc2cn[nH]c(=O)c12
InChIInChI=1S/C25H24Cl2N6O2/c1-35-23-13-16(33-9-7-28-8-10-33)5-6-20(23)31-21-12-15(11-17-18(26)3-2-4-19(17)27)30-22-14-29-32-25(34)24(21)22/h2-6,12-14,28H,7-11H2,1H3,(H,30,31)(H,32,34)
InChIKeySXKZUPUJLXXXLB-UHFFFAOYSA-N
MW511.41 g/mol
LogP4.38
Rot. Bonds6

About 2-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-4-piperazin-1-ylanilino)-6H-pyrido[2,3-d]pyridazin-5-one

2-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-4-piperazin-1-ylanilino)-6H-pyrido[2,3-d]pyridazin-5-one (PubChem CID 59053891) has the molecular formula C25H24Cl2N6O2 and a molecular weight of 511.41 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-4-piperazin-1-ylanilino)-6H-pyrido[2,3-d]pyridazin-5-one.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-4-piperazin-1-ylanilino)-6H-pyrido[2,3-d]pyridazin-5-one
PubChem CID59053891
Molecular FormulaC25H24Cl2N6O2
Molecular Weight511.41 g/mol
Exact Mass510.13
IUPAC Name2-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-4-piperazin-1-ylanilino)-6H-pyrido[2,3-d]pyridazin-5-one
SMILESCOc1cc(N2CCNCC2)ccc1Nc1cc(Cc2c(Cl)cccc2Cl)nc2cn[nH]c(=O)c12
InChIInChI=1S/C25H24Cl2N6O2/c1-35-23-13-16(33-9-7-28-8-10-33)5-6-20(23)31-21-12-15(11-17-18(26)3-2-4-19(17)27)30-22-14-29-32-25(34)24(21)22/h2-6,12-14,28H,7-11H2,1H3,(H,30,31)(H,32,34)
InChIKeySXKZUPUJLXXXLB-UHFFFAOYSA-N
XLogP4.38
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.41
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-4-piperazin-1-ylanilino)-6H-pyrido[2,3-d]pyridazin-5-one?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-4-piperazin-1-ylanilino)-6H-pyrido[2,3-d]pyridazin-5-one (CID 59053891) is 2-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-4-piperazin-1-ylanilino)-6H-pyrido[2,3-d]pyridazin-5-one.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-4-piperazin-1-ylanilino)-6H-pyrido[2,3-d]pyridazin-5-one?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-4-piperazin-1-ylanilino)-6H-pyrido[2,3-d]pyridazin-5-one is COc1cc(N2CCNCC2)ccc1Nc1cc(Cc2c(Cl)cccc2Cl)nc2cn[nH]c(=O)c12.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-4-piperazin-1-ylanilino)-6H-pyrido[2,3-d]pyridazin-5-one?
The InChIKey is SXKZUPUJLXXXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N6O2/c1-35-23-13-16(33-9-7-28-8-10-33)5-6-20(23)31-21-12-15(11-17-18(26)3-2-4-19(17)27)30-22-14-29-32-25(34)24(21)22/h2-6,12-14,28H,7-11H2,1H3,(H,30,31)(H,32,34).
What are the key properties of 2-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-4-piperazin-1-ylanilino)-6H-pyrido[2,3-d]pyridazin-5-one?
2-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-4-piperazin-1-ylanilino)-6H-pyrido[2,3-d]pyridazin-5-one has a molecular weight of 511.41 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-4-piperazin-1-ylanilino)-6H-pyrido[2,3-d]pyridazin-5-one is sourced from PubChem (CID 59053891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).